GENERAL INFO

Title: 000090308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 4 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1566.36098628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 5.0819 0.0004 5.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9425 -133.8004 -132.7470 -0.0066 10.1258 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1566.36098557 Eh
Zero-point correction 0.325791 Eh
Thermal correction to Energy 0.349878 Eh
Thermal correction to Enthalpy 0.350822 Eh
Thermal correction to Gibbs Free Energy 0.264375 Eh
Sum of electronic and zero-point Energies -1566.035194 Eh
Sum of electronic and thermal Energies -1566.011108 Eh
Sum of electronic and thermal Enthalpies -1566.010163 Eh
Sum of electronic and thermal Free Energies -1566.096610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 5.0819 -0.0015 5.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8638 -132.2467 -132.8257 0.0077 9.9458 -0.0007

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